Separated reactants -1045.830914 (-37.9) 10.14469/hpc/1760
DOI: 10.14469/hpc/1760 Metadata
Created: 2016-10-11 08:18
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 630KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 29MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 0 | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/1758 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for four amine cycle. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C2H3O2.2CH5BO2.CH6N.3CH5N/c3*1-2(3)4;4*1-2/h1H3;2*3-4H,1H3;1-2H3;3*2H2,1H3 |
inchikey | Try -H option for more information. |
inchikey | OWXIDXXHHQYAAV-UHFFFAOYSA-N |
inchikey | Try -H option for more information. |